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	hartrees
Energy at 0K	-451.242633
Energy at 298.15K	-451.244880
HF Energy	-451.242633
Nuclear repulsion energy	247.406629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	2948	31.90
2	A'	1780	1704	54.49
3	A'	1430	1370	33.85
4	A'	1288	1234	99.42
5	A'	1193	1142	182.29
6	A'	824	789	48.72
7	A'	672	643	29.36
8	A'	495	474	22.20
9	A'	414	397	6.32
10	A'	248	237	6.52
11	A"	1179	1129	245.15
12	A"	990	948	15.05
13	A"	493	472	2.60
14	A"	296	283	1.30
15	A"	60	57	15.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	0.348	0.000
C2	0.514	-1.092	0.000
O3	-0.243	-2.052	0.000
F4	-1.346	0.445	0.000
F5	0.514	1.003	1.117
F6	0.514	1.003	-1.117
H7	1.608	-1.177	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5224	2.4145	1.3693	1.3862	1.3862	2.2019
C2	1.5224		1.2226	2.4126	2.3743	2.3743	1.0978
O3	2.4145	1.2226		2.7295	3.3398	3.3398	2.0480
F4	1.3693	2.4126	2.7295		2.2404	2.2404	3.3701
F5	1.3862	2.3743	3.3398	2.2404		2.2348	2.6828
F6	1.3862	2.3743	3.3398	2.2404	2.2348		2.6828
H7	2.2019	1.0978	2.0480	3.3701	2.6828	2.6828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.807	C1	C2	H7	113.365
C2	C1	F4	112.984	C2	C1	F5	109.341
C2	C1	F6	109.341	O3	C2	H7	123.828
F4	C1	F5	108.795	F4	C1	F6	108.795
F5	C1	F6	107.431

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3PW91/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.743
2	C	0.170
3	O	-0.316
4	F	-0.258
5	F	-0.271
6	F	-0.271
7	H	0.202

	x	y	z	Total
	1.893	-0.130	0.000	1.898
CHELPG
AIM
ESP

	x	y	z
x	3.580	0.540	0.000
y	0.540	3.740	0.000
z	0.000	0.000	2.563

<r²>	131.737
(<r²>)^1/2	11.478

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)